Affiliation:
1. Research Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russia
Abstract
(DFT/B3LYP/6-311++G(d,p)) calculations were performed to study Ni(II) azomethine bis-chelates with photoactive moieties (imidazole and benzimidazole derivatives of azo compounds, azomethines, and stilbenes) exhibiting the behavior of molecular magnetic switches by the light-driven coordination-induced spin state switching (LD-CISSS) mechanism. The structural and energy characteristics of the complexes favorable to or restricting the applicability of these complexes as molecular switches were determined.
Publisher
The Russian Academy of Sciences